54737157
  -OEChem-04262414452D

 33 35  0     0  0  0  0  0  0999 V2000
   10.1279    0.5771    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -2.8870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.3818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.5771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -2.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379    0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54737157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgGAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgRQCAABqAyF0gCx8ZLIEgisACdydACC8alhKjwJmAQgbOiIJCLAmZGEYAhqlQLI2xcQAAAAAAAEAAEAAAgAAAgAAgAAEAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,5-dibromophenyl)-2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,5-dibromophenyl)-2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,5-dibromophenyl)-2-[(7-hydroxy-5-oxo-4<I>H</I>-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2,5-dibromophenyl)-2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2,5-bis(bromanyl)phenyl]-2-[(7-oxidanyl-5-oxidanylidene-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,5-dibromophenyl)-2-[(7-hydroxy-5-keto-4H-thiazolo[4,5-b]pyridin-2-yl)thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9Br2N3O3S2/c15-6-1-2-7(16)8(3-6)17-11(22)5-23-14-19-13-12(24-14)9(20)4-10(21)18-13/h1-4H,5H2,(H,17,22)(H2,18,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
VXYBCVMGZUCPHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
490.84316

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9Br2N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
491.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Br)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Br)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O)Br

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.84521

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
13  16  8
16  18  8
17  20  8
17  21  8
20  23  8
21  22  8
22  24  8
23  24  8
3  11  8
3  14  8
8  12  8
8  18  8
9  12  8
9  14  8

$$$$